REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1moj_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 0.000 0.000 1.274 7 A CA 0.000 52.038 52.037 0.001 0.000 0.836 7 A CB 0.000 19.001 19.000 0.001 0.000 0.831 8 R N 0.566 121.066 120.500 -0.000 0.000 2.195 8 R HA 0.579 4.919 4.340 0.001 0.000 0.197 8 R C 0.497 176.796 176.300 -0.003 0.000 0.990 8 R CA 1.391 57.490 56.100 -0.001 0.000 1.048 8 R CB 0.372 30.671 30.300 -0.002 0.000 0.997 8 R HN 1.403 nan 8.270 nan 0.000 0.502 9 A N -0.193 122.626 122.820 -0.002 0.000 2.549 9 A HA 0.519 4.839 4.320 0.001 0.000 0.297 9 A C -1.209 176.374 177.584 -0.002 0.000 1.061 9 A CA -0.575 51.460 52.037 -0.004 0.000 0.690 9 A CB 1.965 20.960 19.000 -0.007 0.000 1.287 9 A HN 0.077 nan 8.150 nan 0.000 0.402 10 T N 1.988 116.541 114.554 -0.002 0.000 2.794 10 T HA 0.595 4.946 4.350 0.001 0.000 0.280 10 T C 0.537 175.238 174.700 0.003 0.000 0.987 10 T CA 0.410 62.511 62.100 0.002 0.000 0.993 10 T CB 1.265 70.135 68.868 0.003 0.000 0.939 10 T HN 1.415 nan 8.240 nan 0.000 0.449 11 A N 2.144 124.970 122.820 0.010 0.000 2.567 11 A HA 0.489 4.809 4.320 0.001 0.000 0.240 11 A C 1.594 179.189 177.584 0.017 0.000 1.053 11 A CA 0.591 52.639 52.037 0.018 0.000 0.755 11 A CB -0.800 18.224 19.000 0.040 0.000 0.978 11 A HN 1.575 nan 8.150 nan 0.000 0.507 12 G N 1.613 110.418 108.800 0.008 0.000 2.234 12 G HA2 -0.189 3.771 3.960 0.001 0.000 0.235 12 G HA3 -0.189 3.771 3.960 0.001 0.000 0.235 12 G C 0.066 174.963 174.900 -0.005 0.000 0.997 12 G CA 0.373 45.479 45.100 0.010 0.000 0.623 12 G HN 0.861 nan 8.290 nan 0.000 0.514 13 E N -0.094 120.100 120.200 -0.009 0.000 2.301 13 E HA 0.558 4.908 4.350 0.001 0.000 0.275 13 E C -0.545 176.042 176.600 -0.021 0.000 1.030 13 E CA -0.459 55.934 56.400 -0.012 0.000 0.852 13 E CB 2.351 32.046 29.700 -0.009 0.000 1.060 13 E HN 0.146 nan 8.360 nan 0.000 0.401 14 V N 2.910 122.812 119.914 -0.021 0.000 2.447 14 V HA 0.050 4.170 4.120 0.001 0.000 0.292 14 V C 0.468 176.549 176.094 -0.020 0.000 1.021 14 V CA -0.527 61.758 62.300 -0.026 0.000 0.850 14 V CB 1.236 33.040 31.823 -0.031 0.000 1.005 14 V HN 0.832 nan 8.190 nan 0.000 0.426 15 E N 3.886 124.075 120.200 -0.019 0.000 2.474 15 E HA 0.463 4.813 4.350 0.001 0.000 0.195 15 E C 0.976 177.566 176.600 -0.016 0.000 1.039 15 E CA 0.459 56.849 56.400 -0.015 0.000 0.881 15 E CB 0.812 30.504 29.700 -0.013 0.000 0.970 15 E HN 0.984 nan 8.360 nan 0.000 0.486 16 G N 0.966 109.755 108.800 -0.019 0.000 2.598 16 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 16 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 16 G C -0.420 174.470 174.900 -0.016 0.000 1.302 16 G CA -0.125 44.964 45.100 -0.019 0.000 0.903 16 G HN 0.530 nan 8.290 nan 0.000 0.575 17 S N -1.101 114.590 115.700 -0.014 0.000 2.566 17 S HA 0.563 5.033 4.470 0.001 0.000 0.273 17 S C 0.319 174.914 174.600 -0.009 0.000 1.157 17 S CA 0.512 58.705 58.200 -0.012 0.000 0.938 17 S CB 1.700 64.893 63.200 -0.012 0.000 1.087 17 S HN 0.561 nan 8.310 nan 0.000 0.474 18 D N 3.275 123.671 120.400 -0.008 0.000 2.162 18 D HA 0.062 4.702 4.640 0.001 0.000 0.203 18 D C 2.152 178.449 176.300 -0.005 0.000 0.967 18 D CA 1.380 55.376 54.000 -0.006 0.000 0.840 18 D CB -0.252 40.545 40.800 -0.005 0.000 0.972 18 D HN 0.644 nan 8.370 nan 0.000 0.482 19 A N 1.064 123.881 122.820 -0.005 0.000 1.883 19 A HA -0.124 4.196 4.320 0.001 0.000 0.217 19 A C 2.154 179.736 177.584 -0.004 0.000 1.186 19 A CA 1.026 53.061 52.037 -0.004 0.000 0.624 19 A CB -0.730 18.267 19.000 -0.005 0.000 0.822 19 A HN 0.236 nan 8.150 nan 0.000 0.444 20 L N -1.281 119.939 121.223 -0.005 0.000 2.612 20 L HA 0.105 4.446 4.340 0.001 0.000 0.230 20 L C 0.122 176.989 176.870 -0.004 0.000 1.140 20 L CA -0.393 54.444 54.840 -0.004 0.000 0.896 20 L CB -0.146 41.910 42.059 -0.006 0.000 1.065 20 L HN 0.261 nan 8.230 nan 0.000 0.447 21 R N 0.644 121.141 120.500 -0.004 0.000 3.251 21 R HA -0.197 4.144 4.340 0.001 0.000 0.249 21 R C -0.380 175.916 176.300 -0.007 0.000 0.949 21 R CA 0.663 56.760 56.100 -0.004 0.000 0.645 21 R CB -1.719 28.581 30.300 -0.001 0.000 1.065 21 R HN 0.285 nan 8.270 nan 0.000 0.452 22 M N 1.872 121.466 119.600 -0.010 0.000 2.053 22 M HA 0.200 4.680 4.480 0.001 0.000 0.297 22 M C -0.429 175.862 176.300 -0.015 0.000 0.921 22 M CA -0.996 54.295 55.300 -0.015 0.000 0.918 22 M CB 1.089 33.678 32.600 -0.019 0.000 1.499 22 M HN 0.198 nan 8.290 nan 0.000 0.422 23 D N 3.226 123.618 120.400 -0.015 0.000 2.382 23 D HA 0.139 4.780 4.640 0.001 0.000 0.240 23 D C 0.677 176.967 176.300 -0.017 0.000 1.146 23 D CA 0.186 54.177 54.000 -0.014 0.000 0.897 23 D CB 0.846 41.639 40.800 -0.012 0.000 1.197 23 D HN 0.693 nan 8.370 nan 0.000 0.432 24 A N 1.641 124.452 122.820 -0.015 0.000 1.978 24 A HA -0.280 4.040 4.320 0.001 0.000 0.220 24 A C 1.794 179.367 177.584 -0.018 0.000 1.170 24 A CA 2.202 54.229 52.037 -0.017 0.000 0.636 24 A CB -0.726 18.266 19.000 -0.014 0.000 0.810 24 A HN 0.792 nan 8.150 nan 0.000 0.448 25 D N -0.739 119.652 120.400 -0.016 0.000 2.084 25 D HA -0.206 4.435 4.640 0.001 0.000 0.194 25 D C 2.153 178.440 176.300 -0.021 0.000 0.990 25 D CA 1.681 55.672 54.000 -0.016 0.000 0.826 25 D CB -0.220 40.572 40.800 -0.013 0.000 0.971 25 D HN 0.425 nan 8.370 nan 0.000 0.453 26 R N -0.249 120.238 120.500 -0.022 0.000 2.075 26 R HA -0.047 4.293 4.340 0.001 0.000 0.232 26 R C 2.246 178.525 176.300 -0.035 0.000 1.126 26 R CA 1.391 57.474 56.100 -0.028 0.000 0.963 26 R CB -0.415 29.867 30.300 -0.029 0.000 0.858 26 R HN 0.231 nan 8.270 nan 0.000 0.435 27 A N 0.899 123.700 122.820 -0.033 0.000 1.908 27 A HA -0.249 4.071 4.320 0.001 0.000 0.218 27 A C 2.023 179.582 177.584 -0.043 0.000 1.181 27 A CA 1.811 53.826 52.037 -0.037 0.000 0.627 27 A CB -0.668 18.314 19.000 -0.031 0.000 0.818 27 A HN 0.617 nan 8.150 nan 0.000 0.445 28 E N -0.383 119.795 120.200 -0.037 0.000 2.153 28 E HA -0.247 4.103 4.350 0.001 0.000 0.194 28 E C 2.105 178.678 176.600 -0.046 0.000 0.988 28 E CA 1.274 57.651 56.400 -0.039 0.000 0.811 28 E CB -0.147 29.536 29.700 -0.028 0.000 0.746 28 E HN 0.780 nan 8.360 nan 0.000 0.466 29 Q N -0.463 119.310 119.800 -0.044 0.000 2.079 29 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 29 Q C 2.415 178.368 176.000 -0.078 0.000 0.974 29 Q CA 1.568 57.341 55.803 -0.050 0.000 0.840 29 Q CB -0.037 28.678 28.738 -0.039 0.000 0.898 29 Q HN 0.430 nan 8.270 nan 0.000 0.430 30 C N -0.309 118.944 119.300 -0.078 0.000 2.466 30 C HA -0.046 4.414 4.460 0.001 0.000 0.278 30 C C 2.701 177.620 174.990 -0.118 0.000 1.288 30 C CA 0.169 59.126 59.018 -0.100 0.000 1.722 30 C CB -0.681 27.014 27.740 -0.074 0.000 2.017 30 C HN 0.318 nan 8.230 nan 0.000 0.488 31 V N 1.529 121.388 119.914 -0.092 0.000 2.332 31 V HA -0.229 3.892 4.120 0.001 0.000 0.248 31 V C 2.107 178.137 176.094 -0.107 0.000 1.055 31 V CA 2.282 64.525 62.300 -0.095 0.000 1.038 31 V CB -0.699 31.078 31.823 -0.078 0.000 0.651 31 V HN 0.496 nan 8.190 nan 0.000 0.450 32 D N 0.309 120.653 120.400 -0.094 0.000 2.117 32 D HA -0.129 4.511 4.640 0.001 0.000 0.197 32 D C 2.209 178.436 176.300 -0.122 0.000 0.987 32 D CA 1.689 55.644 54.000 -0.075 0.000 0.829 32 D CB -0.315 40.455 40.800 -0.050 0.000 0.961 32 D HN 0.464 nan 8.370 nan 0.000 0.460 33 A N 0.575 123.246 122.820 -0.249 0.000 1.873 33 A HA -0.079 4.242 4.320 0.001 0.000 0.215 33 A C 2.414 179.757 177.584 -0.403 0.000 1.186 33 A CA 0.788 52.468 52.037 -0.595 0.000 0.616 33 A CB -0.759 17.669 19.000 -0.954 0.000 0.823 33 A HN 0.181 nan 8.150 nan 0.000 0.442 34 L N -0.325 120.758 121.223 -0.232 0.000 2.046 34 L HA -0.196 4.144 4.340 0.001 0.000 0.208 34 L C 2.386 179.227 176.870 -0.048 0.000 1.077 34 L CA 1.292 56.069 54.840 -0.104 0.000 0.747 34 L CB -0.624 41.382 42.059 -0.088 0.000 0.896 34 L HN 0.353 nan 8.230 nan 0.000 0.432 35 N N 0.072 118.730 118.700 -0.070 0.000 2.223 35 N HA -0.126 4.614 4.740 0.001 0.000 0.185 35 N C 1.801 177.404 175.510 0.155 0.000 1.016 35 N CA 1.405 54.424 53.050 -0.051 0.000 0.863 35 N CB -0.072 38.259 38.487 -0.260 0.000 0.983 35 N HN 0.321 nan 8.380 nan 0.000 0.429 36 A N 0.825 123.717 122.820 0.120 0.000 1.898 36 A HA -0.121 4.200 4.320 0.001 0.000 0.216 36 A C 1.851 179.524 177.584 0.150 0.000 1.181 36 A CA 1.509 53.639 52.037 0.154 0.000 0.620 36 A CB -0.410 18.675 19.000 0.142 0.000 0.819 36 A HN 0.132 nan 8.150 nan 0.000 0.442 37 D N -0.382 120.106 120.400 0.146 0.000 2.117 37 D HA -0.127 4.513 4.640 0.001 0.000 0.197 37 D C 1.859 178.208 176.300 0.081 0.000 0.987 37 D CA 1.246 55.322 54.000 0.127 0.000 0.829 37 D CB -0.460 40.429 40.800 0.148 0.000 0.961 37 D HN 0.320 nan 8.370 nan 0.000 0.460 38 L N 1.114 122.387 121.223 0.083 0.000 2.013 38 L HA -0.161 4.179 4.340 0.001 0.000 0.212 38 L C 2.092 179.056 176.870 0.158 0.000 1.073 38 L CA 2.088 56.978 54.840 0.084 0.000 0.753 38 L CB -0.991 41.127 42.059 0.098 0.000 0.890 38 L HN -0.004 nan 8.230 nan 0.000 0.432 39 A N -0.440 122.502 122.820 0.203 0.000 1.883 39 A HA -0.232 4.088 4.320 0.001 0.000 0.217 39 A C 2.111 179.773 177.584 0.131 0.000 1.186 39 A CA 1.965 54.106 52.037 0.174 0.000 0.624 39 A CB -0.817 18.241 19.000 0.098 0.000 0.822 39 A HN 0.640 nan 8.150 nan 0.000 0.444 40 N N 0.025 118.779 118.700 0.090 0.000 2.142 40 N HA -0.096 4.644 4.740 0.001 0.000 0.186 40 N C 1.693 177.221 175.510 0.030 0.000 1.023 40 N CA 1.541 54.622 53.050 0.051 0.000 0.852 40 N CB -0.525 37.981 38.487 0.032 0.000 0.998 40 N HN 0.261 nan 8.380 nan 0.000 0.424 41 V N 0.320 120.244 119.914 0.016 0.000 2.427 41 V HA -0.201 3.920 4.120 0.001 0.000 0.248 41 V C 1.806 177.895 176.094 -0.007 0.000 1.051 41 V CA 1.260 63.529 62.300 -0.051 0.000 1.048 41 V CB -0.643 31.114 31.823 -0.110 0.000 0.666 41 V HN 0.326 nan 8.190 nan 0.000 0.456 42 Y N 0.192 120.519 120.300 0.046 0.000 2.314 42 Y HA -0.159 4.391 4.550 0.000 0.000 0.293 42 Y C 2.428 178.455 175.900 0.212 0.000 1.129 42 Y CA 1.165 59.336 58.100 0.117 0.000 1.201 42 Y CB 0.275 38.803 38.460 0.113 0.000 0.999 42 Y HN 0.279 nan 8.280 nan 0.000 0.541 43 V N -1.823 118.262 119.914 0.285 0.000 2.453 43 V HA -0.224 3.896 4.120 0.001 0.000 0.247 43 V C 2.050 178.205 176.094 0.101 0.000 1.048 43 V CA 1.411 63.825 62.300 0.189 0.000 1.049 43 V CB -1.004 30.871 31.823 0.087 0.000 0.672 43 V HN 0.364 nan 8.190 nan 0.000 0.457 44 L N 0.384 121.622 121.223 0.026 0.000 2.012 44 L HA -0.120 4.221 4.340 0.001 0.000 0.210 44 L C 2.496 179.307 176.870 -0.099 0.000 1.073 44 L CA 2.737 57.512 54.840 -0.108 0.000 0.748 44 L CB -1.257 40.661 42.059 -0.234 0.000 0.891 44 L HN 0.537 nan 8.230 nan 0.000 0.431 45 Y N -0.262 119.958 120.300 -0.134 0.000 2.081 45 Y HA -0.340 4.211 4.550 0.000 0.000 0.280 45 Y C 2.696 178.450 175.900 -0.242 0.000 1.163 45 Y CA 2.422 60.409 58.100 -0.188 0.000 1.135 45 Y CB -0.729 37.648 38.460 -0.140 0.000 0.970 45 Y HN 0.384 nan 8.280 nan 0.000 0.498 46 H N -0.209 118.724 119.070 -0.229 0.000 2.421 46 H HA -0.159 4.397 4.556 0.001 0.000 0.298 46 H C 2.190 177.257 175.328 -0.436 0.000 1.087 46 H CA 1.885 57.703 56.048 -0.383 0.000 1.330 46 H CB -0.202 29.519 29.762 -0.069 0.000 1.388 46 H HN 0.559 nan 8.280 nan 0.000 0.526 47 Q N 0.452 120.109 119.800 -0.238 0.000 2.187 47 Q HA -0.030 4.310 4.340 0.001 0.000 0.199 47 Q C 2.370 178.004 176.000 -0.609 0.000 0.957 47 Q CA 0.400 55.966 55.803 -0.394 0.000 0.857 47 Q CB 0.153 28.726 28.738 -0.275 0.000 0.929 47 Q HN 0.364 nan 8.270 nan 0.000 0.453 48 L N 0.315 121.268 121.223 -0.451 0.000 2.093 48 L HA -0.175 4.166 4.340 0.001 0.000 0.208 48 L C 2.391 178.960 176.870 -0.502 0.000 1.085 48 L CA 0.996 55.616 54.840 -0.367 0.000 0.755 48 L CB -0.322 41.566 42.059 -0.286 0.000 0.904 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 K N 0.318 120.249 120.400 -0.783 0.000 2.057 49 K HA -0.225 4.096 4.320 0.001 0.000 0.207 49 K C 2.070 177.847 176.600 -1.372 0.000 1.049 49 K CA 1.180 56.765 56.287 -1.170 0.000 0.931 49 K CB -0.194 31.440 32.500 -1.444 0.000 0.714 49 K HN 0.243 nan 8.250 nan 0.000 0.440 50 K N 1.003 120.833 120.400 -0.950 0.000 2.020 50 K HA -0.206 4.114 4.320 0.001 0.000 0.212 50 K C 1.895 178.466 176.600 -0.048 0.000 1.050 50 K CA 1.738 57.796 56.287 -0.383 0.000 0.929 50 K CB -0.187 32.188 32.500 -0.208 0.000 0.714 50 K HN 0.374 nan 8.250 nan 0.000 0.443 51 H N -2.045 116.971 119.070 -0.090 0.000 2.423 51 H HA -0.131 4.426 4.556 0.001 0.000 0.297 51 H C 2.207 177.575 175.328 0.066 0.000 1.075 51 H CA 1.099 57.160 56.048 0.021 0.000 1.342 51 H CB -0.075 29.704 29.762 0.028 0.000 1.395 51 H HN 0.464 nan 8.280 nan 0.000 0.530 52 H N 0.231 119.279 119.070 -0.037 0.000 2.321 52 H HA -0.186 4.371 4.556 0.000 0.000 0.300 52 H C 1.717 177.214 175.328 0.282 0.000 1.087 52 H CA 1.851 57.883 56.048 -0.025 0.000 1.319 52 H CB -0.267 29.297 29.762 -0.331 0.000 1.379 52 H HN 0.327 nan 8.280 nan 0.000 0.501 53 W N 0.909 122.266 121.300 0.096 0.000 2.355 53 W HA -0.064 4.597 4.660 0.000 0.000 0.309 53 W C 1.792 178.338 176.519 0.045 0.000 1.206 53 W CA 0.875 58.243 57.345 0.039 0.000 1.284 53 W CB -0.862 28.638 29.460 0.068 0.000 1.145 53 W HN 0.373 nan 8.180 nan 0.000 0.502 54 N N -0.006 118.887 118.700 0.322 0.000 2.424 54 N HA -0.047 4.694 4.740 0.001 0.000 0.178 54 N C 0.604 176.192 175.510 0.131 0.000 1.060 54 N CA 0.192 53.357 53.050 0.190 0.000 0.901 54 N CB 0.069 38.669 38.487 0.187 0.000 0.979 54 N HN -0.170 nan 8.380 nan 0.000 0.451 55 V N 2.071 122.095 119.914 0.184 0.000 2.644 55 V HA -0.092 4.028 4.120 0.001 0.000 0.305 55 V C 0.030 176.218 176.094 0.156 0.000 1.053 55 V CA 0.682 63.086 62.300 0.174 0.000 1.186 55 V CB 0.067 32.024 31.823 0.223 0.000 0.895 55 V HN 0.189 nan 8.190 nan 0.000 0.490 56 E N 4.137 124.385 120.200 0.081 0.000 2.433 56 E HA 0.820 5.170 4.350 0.001 0.000 0.273 56 E C -0.021 176.620 176.600 0.069 0.000 0.950 56 E CA -0.332 56.047 56.400 -0.034 0.000 0.796 56 E CB 2.119 31.752 29.700 -0.112 0.000 1.330 56 E HN 1.194 nan 8.360 nan 0.000 0.455 57 G N -0.202 108.624 108.800 0.042 0.000 2.422 57 G HA2 0.027 3.988 3.960 0.001 0.000 0.607 57 G HA3 0.027 3.988 3.960 0.001 0.000 0.607 57 G C 0.412 175.409 174.900 0.161 0.000 1.270 57 G CA -0.209 44.942 45.100 0.084 0.000 0.992 57 G HN 0.624 nan 8.290 nan 0.000 0.499 58 A N -0.539 122.345 122.820 0.107 0.000 1.978 58 A HA 0.115 4.435 4.320 0.001 0.000 0.220 58 A C 1.682 179.332 177.584 0.110 0.000 1.170 58 A CA 2.556 54.654 52.037 0.102 0.000 0.636 58 A CB -0.357 18.680 19.000 0.062 0.000 0.810 58 A HN 1.448 nan 8.150 nan 0.000 0.448 59 E N -0.571 119.692 120.200 0.105 0.000 2.789 59 E HA 0.097 4.447 4.350 0.001 0.000 0.208 59 E C 0.825 177.442 176.600 0.028 0.000 0.988 59 E CA -0.238 56.197 56.400 0.058 0.000 1.092 59 E CB -1.077 28.654 29.700 0.051 0.000 1.066 59 E HN 0.594 nan 8.360 nan 0.000 0.465 60 F N 1.960 121.917 119.950 0.012 0.000 2.134 60 F HA -0.005 4.522 4.527 0.000 0.000 0.299 60 F C 2.203 178.040 175.800 0.061 0.000 1.097 60 F CA 1.262 59.272 58.000 0.017 0.000 1.264 60 F CB -0.148 38.847 39.000 -0.007 0.000 1.001 60 F HN -0.025 nan 8.300 nan 0.000 0.479 61 R N 0.458 120.076 120.500 -1.470 0.000 2.075 61 R HA -0.194 4.146 4.340 0.001 0.000 0.232 61 R C 1.980 178.079 176.300 -0.336 0.000 1.126 61 R CA 2.052 57.461 56.100 -1.151 0.000 0.963 61 R CB -0.799 29.002 30.300 -0.831 0.000 0.858 61 R HN 0.510 nan 8.270 nan 0.000 0.435 62 D N -0.036 120.253 120.400 -0.184 0.000 2.144 62 D HA -0.130 4.510 4.640 0.001 0.000 0.200 62 D C 2.020 178.367 176.300 0.078 0.000 0.978 62 D CA 0.949 54.949 54.000 -0.001 0.000 0.833 62 D CB 0.055 40.890 40.800 0.058 0.000 0.961 62 D HN 0.232 nan 8.370 nan 0.000 0.470 63 L N -0.702 120.522 121.223 0.002 0.000 2.109 63 L HA -0.092 4.249 4.340 0.001 0.000 0.207 63 L C 2.369 179.336 176.870 0.161 0.000 1.086 63 L CA 1.066 55.914 54.840 0.013 0.000 0.760 63 L CB -0.526 41.467 42.059 -0.111 0.000 0.910 63 L HN 0.230 nan 8.230 nan 0.000 0.437 64 H N 0.424 119.509 119.070 0.025 0.000 2.319 64 H HA -0.190 4.367 4.556 0.000 0.000 0.299 64 H C 2.127 177.588 175.328 0.222 0.000 1.092 64 H CA 1.936 58.041 56.048 0.094 0.000 1.302 64 H CB -0.100 29.641 29.762 -0.035 0.000 1.373 64 H HN 0.143 nan 8.280 nan 0.000 0.497 65 L N -1.043 120.245 121.223 0.108 0.000 2.056 65 L HA -0.131 4.209 4.340 0.001 0.000 0.207 65 L C 2.358 179.252 176.870 0.040 0.000 1.078 65 L CA 1.310 56.181 54.840 0.051 0.000 0.749 65 L CB -0.607 41.499 42.059 0.078 0.000 0.901 65 L HN 0.283 nan 8.230 nan 0.000 0.433 66 F N 1.008 120.955 119.950 -0.006 0.000 2.075 66 F HA -0.223 4.305 4.527 0.000 0.000 0.297 66 F C 2.206 177.984 175.800 -0.037 0.000 1.113 66 F CA 1.563 59.554 58.000 -0.016 0.000 1.218 66 F CB -0.365 38.682 39.000 0.078 0.000 0.984 66 F HN -0.144 nan 8.300 nan 0.000 0.472 67 L N 0.090 121.187 121.223 -0.211 0.000 2.083 67 L HA -0.145 4.195 4.340 0.001 0.000 0.209 67 L C 2.790 179.406 176.870 -0.423 0.000 1.083 67 L CA 1.284 55.944 54.840 -0.300 0.000 0.752 67 L CB -1.547 40.525 42.059 0.023 0.000 0.899 67 L HN 0.394 nan 8.230 nan 0.000 0.433 68 G N -0.444 108.089 108.800 -0.444 0.000 2.402 68 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 68 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 68 G C 1.436 176.065 174.900 -0.451 0.000 1.162 68 G CA 0.486 45.115 45.100 -0.786 0.000 0.777 68 G HN 0.402 nan 8.290 nan 0.000 0.539 69 E N 0.450 120.441 120.200 -0.347 0.000 2.106 69 E HA 0.037 4.387 4.350 0.001 0.000 0.192 69 E C 2.887 179.307 176.600 -0.300 0.000 0.984 69 E CA 0.642 56.883 56.400 -0.266 0.000 0.806 69 E CB -0.125 29.450 29.700 -0.208 0.000 0.750 69 E HN 0.409 nan 8.360 nan 0.000 0.458 70 A N 1.481 124.019 122.820 -0.470 0.000 1.898 70 A HA -0.085 4.236 4.320 0.001 0.000 0.216 70 A C 2.380 179.846 177.584 -0.197 0.000 1.181 70 A CA 1.565 53.381 52.037 -0.370 0.000 0.620 70 A CB -0.579 18.091 19.000 -0.549 0.000 0.819 70 A HN 0.288 nan 8.150 nan 0.000 0.442 71 A N -0.274 122.391 122.820 -0.258 0.000 1.877 71 A HA -0.191 4.129 4.320 0.001 0.000 0.216 71 A C 2.034 179.617 177.584 -0.001 0.000 1.186 71 A CA 1.834 53.771 52.037 -0.166 0.000 0.620 71 A CB -0.598 18.172 19.000 -0.383 0.000 0.822 71 A HN 0.668 nan 8.150 nan 0.000 0.443 72 E N -0.797 119.350 120.200 -0.088 0.000 2.085 72 E HA -0.183 4.167 4.350 0.001 0.000 0.194 72 E C 1.980 178.540 176.600 -0.067 0.000 0.994 72 E CA 1.752 58.119 56.400 -0.056 0.000 0.801 72 E CB -0.196 29.452 29.700 -0.085 0.000 0.743 72 E HN 0.541 nan 8.360 nan 0.000 0.453 73 T N 0.419 114.928 114.554 -0.074 0.000 2.708 73 T HA -0.148 4.202 4.350 0.001 0.000 0.266 73 T C 1.823 176.484 174.700 -0.065 0.000 1.037 73 T CA 1.379 63.444 62.100 -0.058 0.000 1.146 73 T CB -0.334 68.513 68.868 -0.035 0.000 0.865 73 T HN 0.364 nan 8.240 nan 0.000 0.435 74 A N 1.242 124.031 122.820 -0.051 0.000 1.933 74 A HA -0.133 4.188 4.320 0.001 0.000 0.218 74 A C 2.264 179.719 177.584 -0.214 0.000 1.175 74 A CA 1.547 53.533 52.037 -0.084 0.000 0.628 74 A CB -0.487 18.491 19.000 -0.037 0.000 0.814 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 E N -0.142 119.921 120.200 -0.229 0.000 2.106 75 E HA -0.181 4.169 4.350 0.001 0.000 0.192 75 E C 1.870 178.256 176.600 -0.356 0.000 0.984 75 E CA 1.235 57.340 56.400 -0.492 0.000 0.806 75 E CB -0.090 29.324 29.700 -0.476 0.000 0.750 75 E HN 0.770 nan 8.360 nan 0.000 0.458 76 E N -0.143 119.933 120.200 -0.208 0.000 2.107 76 E HA -0.116 4.235 4.350 0.001 0.000 0.191 76 E C 2.212 178.722 176.600 -0.149 0.000 0.982 76 E CA 0.848 57.159 56.400 -0.149 0.000 0.809 76 E CB 0.187 29.831 29.700 -0.094 0.000 0.756 76 E HN 0.089 nan 8.360 nan 0.000 0.459 77 V N 1.510 121.333 119.914 -0.151 0.000 2.343 77 V HA -0.272 3.848 4.120 0.001 0.000 0.247 77 V C 2.359 178.349 176.094 -0.173 0.000 1.051 77 V CA 1.870 64.094 62.300 -0.127 0.000 1.036 77 V CB -0.679 31.086 31.823 -0.097 0.000 0.654 77 V HN 0.305 nan 8.190 nan 0.000 0.451 78 A N -0.001 122.639 122.820 -0.301 0.000 1.908 78 A HA -0.320 4.000 4.320 0.001 0.000 0.218 78 A C 2.036 179.467 177.584 -0.254 0.000 1.181 78 A CA 2.298 54.102 52.037 -0.389 0.000 0.627 78 A CB -0.742 17.688 19.000 -0.950 0.000 0.818 78 A HN 0.610 nan 8.150 nan 0.000 0.445 79 D N -0.771 119.488 120.400 -0.235 0.000 2.117 79 D HA -0.151 4.489 4.640 0.001 0.000 0.197 79 D C 1.960 178.212 176.300 -0.081 0.000 0.987 79 D CA 1.434 55.360 54.000 -0.123 0.000 0.829 79 D CB -0.014 40.720 40.800 -0.110 0.000 0.961 79 D HN 0.404 nan 8.370 nan 0.000 0.460 80 E N -0.201 119.948 120.200 -0.084 0.000 2.051 80 E HA -0.150 4.200 4.350 0.001 0.000 0.192 80 E C 2.223 178.795 176.600 -0.047 0.000 0.991 80 E CA 0.496 56.863 56.400 -0.054 0.000 0.799 80 E CB -0.358 29.312 29.700 -0.050 0.000 0.748 80 E HN 0.295 nan 8.360 nan 0.000 0.449 81 L N 0.953 122.141 121.223 -0.059 0.000 1.989 81 L HA -0.157 4.183 4.340 0.001 0.000 0.211 81 L C 2.423 179.268 176.870 -0.041 0.000 1.071 81 L CA 1.957 56.770 54.840 -0.045 0.000 0.749 81 L CB -1.421 40.610 42.059 -0.047 0.000 0.890 81 L HN 0.051 nan 8.230 nan 0.000 0.431 82 A N -1.070 121.727 122.820 -0.038 0.000 1.902 82 A HA -0.223 4.098 4.320 0.001 0.000 0.217 82 A C 2.217 179.786 177.584 -0.025 0.000 1.181 82 A CA 1.743 53.767 52.037 -0.021 0.000 0.623 82 A CB -0.506 18.501 19.000 0.013 0.000 0.818 82 A HN 0.532 nan 8.150 nan 0.000 0.443 83 E N -1.208 118.977 120.200 -0.025 0.000 2.150 83 E HA -0.171 4.179 4.350 0.001 0.000 0.193 83 E C 2.266 178.853 176.600 -0.023 0.000 0.985 83 E CA 0.941 57.328 56.400 -0.021 0.000 0.814 83 E CB -0.072 29.616 29.700 -0.019 0.000 0.752 83 E HN 0.416 nan 8.360 nan 0.000 0.466 84 R N 0.852 121.337 120.500 -0.026 0.000 2.090 84 R HA -0.077 4.264 4.340 0.001 0.000 0.228 84 R C 2.048 178.327 176.300 -0.034 0.000 1.110 84 R CA 0.840 56.925 56.100 -0.025 0.000 0.973 84 R CB -0.654 29.632 30.300 -0.023 0.000 0.869 84 R HN 0.001 nan 8.270 nan 0.000 0.440 85 V N 0.883 120.771 119.914 -0.044 0.000 2.295 85 V HA -0.246 3.874 4.120 0.001 0.000 0.246 85 V C 2.468 178.532 176.094 -0.049 0.000 1.049 85 V CA 2.065 64.330 62.300 -0.058 0.000 1.024 85 V CB -0.555 31.219 31.823 -0.081 0.000 0.648 85 V HN 0.421 nan 8.190 nan 0.000 0.447 86 Q N -0.133 119.643 119.800 -0.039 0.000 2.124 86 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 86 Q C 2.295 178.280 176.000 -0.025 0.000 0.977 86 Q CA 2.011 57.796 55.803 -0.030 0.000 0.850 86 Q CB -0.346 28.379 28.738 -0.022 0.000 0.901 86 Q HN 0.626 nan 8.270 nan 0.000 0.429 87 A N 0.453 123.260 122.820 -0.023 0.000 1.972 87 A HA -0.094 4.227 4.320 0.001 0.000 0.219 87 A C 1.918 179.490 177.584 -0.020 0.000 1.169 87 A CA 0.865 52.891 52.037 -0.018 0.000 0.635 87 A CB -0.466 18.525 19.000 -0.015 0.000 0.810 87 A HN 0.393 nan 8.150 nan 0.000 0.446 88 L N -0.782 120.425 121.223 -0.026 0.000 2.645 88 L HA 0.221 4.561 4.340 0.001 0.000 0.234 88 L C 1.494 178.347 176.870 -0.029 0.000 1.165 88 L CA 0.402 55.224 54.840 -0.029 0.000 0.944 88 L CB -0.405 41.633 42.059 -0.036 0.000 1.149 88 L HN 0.565 nan 8.230 nan 0.000 0.446 89 G N -0.123 108.661 108.800 -0.026 0.000 2.143 89 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 89 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 89 G C 0.447 175.328 174.900 -0.030 0.000 0.991 89 G CA -0.022 45.063 45.100 -0.025 0.000 0.689 89 G HN 0.542 nan 8.290 nan 0.000 0.522 90 G N -1.710 107.066 108.800 -0.040 0.000 2.613 90 G HA2 0.697 4.658 3.960 0.001 0.000 0.303 90 G HA3 0.697 4.658 3.960 0.001 0.000 0.303 90 G C -0.577 174.290 174.900 -0.055 0.000 1.312 90 G CA -0.163 44.906 45.100 -0.051 0.000 1.036 90 G HN 0.920 nan 8.290 nan 0.000 0.513 91 V N 2.577 122.448 119.914 -0.072 0.000 2.350 91 V HA 0.344 4.464 4.120 0.001 0.000 0.285 91 V C -1.947 174.072 176.094 -0.126 0.000 1.014 91 V CA -1.287 60.972 62.300 -0.068 0.000 0.831 91 V CB 1.573 33.372 31.823 -0.040 0.000 1.000 91 V HN 0.632 nan 8.190 nan 0.000 0.433 92 P HA 0.159 nan 4.420 nan 0.000 0.275 92 P C -0.429 176.821 177.300 -0.084 0.000 1.227 92 P CA -0.251 62.768 63.100 -0.134 0.000 0.781 92 P CB 0.506 32.178 31.700 -0.046 0.000 0.906 93 H N 1.514 120.605 119.070 0.034 0.000 3.034 93 H HA 0.127 4.683 4.556 0.001 0.000 0.324 93 H C 1.112 176.462 175.328 0.036 0.000 1.015 93 H CA 0.464 56.531 56.048 0.033 0.000 1.429 93 H CB 0.561 30.349 29.762 0.043 0.000 1.429 93 H HN 0.548 nan 8.280 nan 0.000 0.585 94 A N 3.255 126.154 122.820 0.132 0.000 2.016 94 A HA 0.064 4.384 4.320 0.001 0.000 0.202 94 A C 1.026 178.608 177.584 -0.004 0.000 1.632 94 A CA 0.429 52.498 52.037 0.053 0.000 0.891 94 A CB -0.456 18.564 19.000 0.034 0.000 1.103 94 A HN 0.644 nan 8.150 nan 0.000 0.547 95 S N 0.753 116.453 115.700 0.000 0.000 2.568 95 S HA 0.229 4.699 4.470 0.001 0.000 0.282 95 S C -1.711 172.855 174.600 -0.056 0.000 1.338 95 S CA -0.275 57.907 58.200 -0.030 0.000 1.045 95 S CB 0.697 63.887 63.200 -0.018 0.000 0.873 95 S HN 0.108 nan 8.310 nan 0.000 0.516 96 P HA -0.152 nan 4.420 nan 0.000 0.216 96 P C 1.501 178.749 177.300 -0.086 0.000 1.153 96 P CA 1.469 64.500 63.100 -0.115 0.000 0.858 96 P CB 0.038 31.658 31.700 -0.134 0.000 0.789 97 E N -0.974 119.187 120.200 -0.065 0.000 2.077 97 E HA -0.163 4.187 4.350 0.001 0.000 0.193 97 E C 1.552 178.119 176.600 -0.056 0.000 0.989 97 E CA 1.743 58.111 56.400 -0.053 0.000 0.800 97 E CB -0.433 29.244 29.700 -0.040 0.000 0.746 97 E HN 0.128 nan 8.360 nan 0.000 0.452 98 T N 1.445 115.967 114.554 -0.053 0.000 2.777 98 T HA -0.107 4.243 4.350 0.001 0.000 0.266 98 T C 1.934 176.559 174.700 -0.126 0.000 1.040 98 T CA 1.128 63.181 62.100 -0.079 0.000 1.141 98 T CB -0.201 68.649 68.868 -0.029 0.000 0.868 98 T HN 0.133 nan 8.240 nan 0.000 0.444 99 L N 0.726 121.913 121.223 -0.061 0.000 1.989 99 L HA -0.195 4.146 4.340 0.001 0.000 0.211 99 L C 2.920 179.771 176.870 -0.031 0.000 1.071 99 L CA 1.634 56.463 54.840 -0.019 0.000 0.749 99 L CB -0.535 41.546 42.059 0.036 0.000 0.890 99 L HN 0.293 nan 8.230 nan 0.000 0.431 100 Q N -0.369 119.410 119.800 -0.034 0.000 2.079 100 Q HA -0.205 4.136 4.340 0.001 0.000 0.200 100 Q C 2.278 178.253 176.000 -0.042 0.000 0.974 100 Q CA 1.646 57.434 55.803 -0.026 0.000 0.840 100 Q CB -0.087 28.632 28.738 -0.032 0.000 0.898 100 Q HN 0.513 nan 8.270 nan 0.000 0.430 101 A N 0.751 123.533 122.820 -0.063 0.000 1.933 101 A HA -0.179 4.142 4.320 0.001 0.000 0.218 101 A C 1.793 179.324 177.584 -0.088 0.000 1.175 101 A CA 1.548 53.545 52.037 -0.066 0.000 0.628 101 A CB -0.398 18.560 19.000 -0.070 0.000 0.814 101 A HN 0.377 nan 8.150 nan 0.000 0.444 102 E N 0.018 120.126 120.200 -0.153 0.000 2.435 102 E HA 0.170 4.521 4.350 0.001 0.000 0.195 102 E C 0.881 177.437 176.600 -0.074 0.000 1.029 102 E CA 0.595 56.882 56.400 -0.189 0.000 0.865 102 E CB -0.373 29.010 29.700 -0.527 0.000 0.833 102 E HN 0.555 nan 8.360 nan 0.000 0.510 103 A N 1.377 124.174 122.820 -0.038 0.000 2.388 103 A HA 0.195 4.516 4.320 0.001 0.000 0.257 103 A C 1.271 178.859 177.584 0.006 0.000 1.095 103 A CA 0.226 52.267 52.037 0.007 0.000 0.791 103 A CB 0.451 19.463 19.000 0.021 0.000 1.029 103 A HN 0.137 nan 8.150 nan 0.000 0.489 104 S N 0.962 116.673 115.700 0.019 0.000 2.511 104 S HA 0.171 4.641 4.470 0.001 0.000 0.214 104 S C 0.674 175.283 174.600 0.014 0.000 0.997 104 S CA 0.480 58.690 58.200 0.016 0.000 0.908 104 S CB -1.129 62.086 63.200 0.024 0.000 0.803 104 S HN 1.418 nan 8.310 nan 0.000 0.504 105 V N 0.646 120.568 119.914 0.014 0.000 3.003 105 V HA 0.423 4.543 4.120 0.001 0.000 0.305 105 V C -0.370 175.731 176.094 0.012 0.000 1.078 105 V CA -0.990 61.316 62.300 0.011 0.000 1.083 105 V CB 0.296 32.121 31.823 0.004 0.000 1.039 105 V HN 0.160 nan 8.190 nan 0.000 0.481 106 D N 1.814 122.222 120.400 0.014 0.000 2.302 106 D HA 0.456 5.096 4.640 0.001 0.000 0.248 106 D C -0.062 176.251 176.300 0.021 0.000 1.094 106 D CA 0.067 54.077 54.000 0.016 0.000 0.897 106 D CB 1.951 42.760 40.800 0.014 0.000 1.200 106 D HN 0.852 nan 8.370 nan 0.000 0.429 107 V N -0.774 119.155 119.914 0.026 0.000 2.555 107 V HA 0.417 4.537 4.120 0.001 0.000 0.302 107 V C 0.095 176.224 176.094 0.058 0.000 1.038 107 V CA -0.894 61.428 62.300 0.035 0.000 0.887 107 V CB 1.817 33.655 31.823 0.025 0.000 0.991 107 V HN 0.374 nan 8.190 nan 0.000 0.434 108 E N 2.746 123.002 120.200 0.094 0.000 2.422 108 E HA 0.136 4.486 4.350 0.001 0.000 0.260 108 E C -0.356 176.339 176.600 0.160 0.000 1.108 108 E CA 0.247 56.745 56.400 0.162 0.000 0.943 108 E CB 0.530 30.404 29.700 0.290 0.000 0.961 108 E HN 1.011 nan 8.360 nan 0.000 0.443 109 D N 0.995 121.520 120.400 0.209 0.000 2.414 109 D HA -0.034 4.606 4.640 0.001 0.000 0.251 109 D C 0.556 176.938 176.300 0.138 0.000 1.252 109 D CA -0.323 53.766 54.000 0.149 0.000 0.999 109 D CB 0.442 41.331 40.800 0.149 0.000 1.093 109 D HN 0.205 nan 8.370 nan 0.000 0.515 110 E N -0.665 119.580 120.200 0.076 0.000 2.515 110 E HA -0.028 4.323 4.350 0.001 0.000 0.201 110 E C -0.304 176.292 176.600 -0.007 0.000 1.071 110 E CA 0.433 56.859 56.400 0.044 0.000 0.880 110 E CB -0.297 29.420 29.700 0.029 0.000 0.828 110 E HN 0.412 nan 8.360 nan 0.000 0.540 111 D N -0.076 120.283 120.400 -0.067 0.000 2.358 111 D HA 0.109 4.749 4.640 0.001 0.000 0.244 111 D C -0.015 176.035 176.300 -0.418 0.000 1.163 111 D CA -0.264 53.585 54.000 -0.252 0.000 0.945 111 D CB 1.482 42.070 40.800 -0.353 0.000 1.152 111 D HN -0.270 nan 8.370 nan 0.000 0.451 112 V N 1.920 121.587 119.914 -0.413 0.000 2.394 112 V HA 0.241 4.361 4.120 0.001 0.000 0.282 112 V C -0.490 175.317 176.094 -0.477 0.000 1.031 112 V CA -0.535 61.589 62.300 -0.294 0.000 0.881 112 V CB 0.224 31.991 31.823 -0.093 0.000 0.982 112 V HN 0.359 nan 8.190 nan 0.000 0.451 113 Y N 1.742 122.065 120.300 0.039 0.000 2.519 113 Y HA 0.460 5.010 4.550 0.001 0.000 0.324 113 Y C 0.677 176.563 175.900 -0.023 0.000 1.214 113 Y CA -1.231 56.872 58.100 0.005 0.000 1.260 113 Y CB 0.742 39.203 38.460 0.002 0.000 1.311 113 Y HN 0.806 nan 8.280 nan 0.000 0.505 114 D N -0.100 120.385 120.400 0.143 0.000 2.378 114 D HA -0.069 4.571 4.640 0.001 0.000 0.238 114 D C 0.872 177.183 176.300 0.018 0.000 1.180 114 D CA -0.235 53.799 54.000 0.057 0.000 0.895 114 D CB 0.692 41.522 40.800 0.049 0.000 1.192 114 D HN 0.485 nan 8.370 nan 0.000 0.438 115 I N 0.484 121.049 120.570 -0.009 0.000 2.264 115 I HA -0.241 3.929 4.170 0.001 0.000 0.248 115 I C 2.200 178.284 176.117 -0.056 0.000 1.111 115 I CA 1.490 62.760 61.300 -0.050 0.000 1.382 115 I CB -0.222 37.760 38.000 -0.030 0.000 1.060 115 I HN 0.394 nan 8.210 nan 0.000 0.418 116 R N -0.789 119.698 120.500 -0.021 0.000 2.081 116 R HA -0.126 4.214 4.340 0.001 0.000 0.235 116 R C 2.176 178.466 176.300 -0.017 0.000 1.131 116 R CA 1.950 58.043 56.100 -0.011 0.000 0.960 116 R CB -0.812 29.490 30.300 0.003 0.000 0.856 116 R HN 0.376 nan 8.270 nan 0.000 0.436 117 T N 0.575 115.119 114.554 -0.016 0.000 2.737 117 T HA -0.095 4.255 4.350 0.001 0.000 0.265 117 T C 2.030 176.697 174.700 -0.054 0.000 1.038 117 T CA 1.610 63.691 62.100 -0.031 0.000 1.144 117 T CB -0.131 68.725 68.868 -0.021 0.000 0.866 117 T HN 0.214 nan 8.240 nan 0.000 0.434 118 S N 1.486 117.119 115.700 -0.111 0.000 2.353 118 S HA -0.075 4.395 4.470 0.001 0.000 0.222 118 S C 1.967 176.441 174.600 -0.211 0.000 1.035 118 S CA 0.890 58.871 58.200 -0.365 0.000 1.025 118 S CB -0.546 62.139 63.200 -0.858 0.000 0.902 118 S HN 0.145 nan 8.310 nan 0.000 0.440 119 L N 1.586 122.742 121.223 -0.112 0.000 2.046 119 L HA -0.038 4.303 4.340 0.001 0.000 0.208 119 L C 2.603 179.531 176.870 0.098 0.000 1.077 119 L CA 1.711 56.579 54.840 0.047 0.000 0.747 119 L CB -1.358 40.722 42.059 0.035 0.000 0.896 119 L HN 0.322 nan 8.230 nan 0.000 0.432 120 A N -0.720 122.131 122.820 0.052 0.000 1.933 120 A HA -0.208 4.113 4.320 0.001 0.000 0.218 120 A C 2.124 179.754 177.584 0.078 0.000 1.175 120 A CA 1.753 53.825 52.037 0.059 0.000 0.628 120 A CB -0.568 18.446 19.000 0.023 0.000 0.814 120 A HN 0.503 nan 8.150 nan 0.000 0.444 121 N N 0.666 119.412 118.700 0.076 0.000 2.120 121 N HA -0.126 4.615 4.740 0.001 0.000 0.188 121 N C 1.100 176.695 175.510 0.142 0.000 1.024 121 N CA 1.571 54.678 53.050 0.094 0.000 0.852 121 N CB -0.461 38.091 38.487 0.109 0.000 1.003 121 N HN 0.453 nan 8.380 nan 0.000 0.424 122 D N 0.792 121.319 120.400 0.213 0.000 2.117 122 D HA -0.124 4.517 4.640 0.001 0.000 0.197 122 D C 1.918 178.408 176.300 0.316 0.000 0.987 122 D CA 0.525 54.670 54.000 0.241 0.000 0.829 122 D CB -0.246 40.763 40.800 0.348 0.000 0.961 122 D HN 0.248 nan 8.370 nan 0.000 0.460 123 M N 0.543 120.320 119.600 0.294 0.000 2.149 123 M HA -0.166 4.314 4.480 0.001 0.000 0.261 123 M C 1.975 178.405 176.300 0.218 0.000 1.064 123 M CA 1.438 56.907 55.300 0.281 0.000 1.102 123 M CB 0.113 32.810 32.600 0.162 0.000 1.369 123 M HN 0.004 nan 8.290 nan 0.000 0.408 124 A N 0.415 123.323 122.820 0.146 0.000 1.930 124 A HA -0.126 4.194 4.320 0.001 0.000 0.217 124 A C 1.928 179.565 177.584 0.088 0.000 1.175 124 A CA 1.421 53.517 52.037 0.097 0.000 0.627 124 A CB -0.848 18.190 19.000 0.064 0.000 0.815 124 A HN 0.587 nan 8.150 nan 0.000 0.443 125 I N -2.061 118.553 120.570 0.074 0.000 2.202 125 I HA -0.275 3.895 4.170 0.001 0.000 0.242 125 I C 2.399 178.515 176.117 -0.001 0.000 1.091 125 I CA 1.461 62.761 61.300 -0.000 0.000 1.368 125 I CB -0.495 37.456 38.000 -0.081 0.000 1.058 125 I HN 0.400 nan 8.210 nan 0.000 0.410 126 Y N 1.055 121.384 120.300 0.049 0.000 2.097 126 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 126 Y C 2.711 178.630 175.900 0.031 0.000 1.152 126 Y CA 1.678 59.805 58.100 0.045 0.000 1.136 126 Y CB -1.024 37.476 38.460 0.066 0.000 0.975 126 Y HN 0.155 nan 8.280 nan 0.000 0.498 127 G N -0.228 108.693 108.800 0.203 0.000 2.476 127 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 127 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 127 G C 1.151 176.090 174.900 0.066 0.000 1.164 127 G CA 1.605 46.772 45.100 0.112 0.000 0.768 127 G HN 0.310 nan 8.290 nan 0.000 0.560 128 D N 0.489 120.921 120.400 0.052 0.000 2.104 128 D HA -0.080 4.560 4.640 0.001 0.000 0.194 128 D C 2.538 178.841 176.300 0.006 0.000 0.994 128 D CA 0.614 54.627 54.000 0.021 0.000 0.830 128 D CB -0.257 40.553 40.800 0.017 0.000 0.959 128 D HN 0.394 nan 8.370 nan 0.000 0.452 129 I N 0.357 120.936 120.570 0.016 0.000 2.315 129 I HA -0.201 3.970 4.170 0.001 0.000 0.248 129 I C 2.281 178.403 176.117 0.007 0.000 1.117 129 I CA 0.630 61.933 61.300 0.006 0.000 1.404 129 I CB -0.140 37.860 38.000 -0.001 0.000 1.071 129 I HN -0.001 nan 8.210 nan 0.000 0.419 130 I N 0.693 121.289 120.570 0.044 0.000 2.179 130 I HA -0.287 3.883 4.170 0.001 0.000 0.242 130 I C 2.505 178.615 176.117 -0.012 0.000 1.088 130 I CA 1.605 62.926 61.300 0.035 0.000 1.357 130 I CB -0.373 37.666 38.000 0.065 0.000 1.051 130 I HN 0.243 nan 8.210 nan 0.000 0.409 131 E N 0.807 120.997 120.200 -0.018 0.000 2.077 131 E HA -0.223 4.128 4.350 0.001 0.000 0.193 131 E C 2.322 178.856 176.600 -0.109 0.000 0.989 131 E CA 1.314 57.687 56.400 -0.044 0.000 0.800 131 E CB -0.190 29.493 29.700 -0.028 0.000 0.746 131 E HN 0.522 nan 8.360 nan 0.000 0.452 132 A N 0.898 123.627 122.820 -0.152 0.000 1.902 132 A HA -0.164 4.156 4.320 0.001 0.000 0.217 132 A C 2.381 179.654 177.584 -0.518 0.000 1.181 132 A CA 1.830 53.652 52.037 -0.358 0.000 0.623 132 A CB -0.834 18.000 19.000 -0.276 0.000 0.818 132 A HN 0.170 nan 8.150 nan 0.000 0.443 133 T N -0.366 114.054 114.554 -0.223 0.000 2.833 133 T HA -0.126 4.225 4.350 0.001 0.000 0.269 133 T C 2.026 176.688 174.700 -0.062 0.000 1.054 133 T CA 1.525 63.570 62.100 -0.092 0.000 1.135 133 T CB -0.220 68.642 68.868 -0.010 0.000 0.869 133 T HN 0.506 nan 8.240 nan 0.000 0.466 134 R N 0.891 121.347 120.500 -0.073 0.000 2.081 134 R HA -0.052 4.288 4.340 0.001 0.000 0.235 134 R C 2.557 178.838 176.300 -0.032 0.000 1.131 134 R CA 1.384 57.462 56.100 -0.037 0.000 0.960 134 R CB -0.154 30.127 30.300 -0.032 0.000 0.856 134 R HN 0.533 nan 8.270 nan 0.000 0.436 135 E N -0.604 119.545 120.200 -0.086 0.000 2.106 135 E HA -0.176 4.174 4.350 0.001 0.000 0.192 135 E C 1.796 178.436 176.600 0.067 0.000 0.984 135 E CA 1.120 57.497 56.400 -0.039 0.000 0.806 135 E CB -0.084 29.565 29.700 -0.085 0.000 0.750 135 E HN 0.607 nan 8.360 nan 0.000 0.458 136 H N -0.310 118.763 119.070 0.005 0.000 2.423 136 H HA -0.068 4.489 4.556 0.001 0.000 0.297 136 H C 2.561 177.888 175.328 -0.002 0.000 1.075 136 H CA 1.311 57.359 56.048 0.001 0.000 1.342 136 H CB 0.095 29.858 29.762 0.001 0.000 1.395 136 H HN 0.233 nan 8.280 nan 0.000 0.530 137 T N -0.942 113.683 114.554 0.117 0.000 2.821 137 T HA -0.111 4.239 4.350 0.001 0.000 0.267 137 T C 1.725 176.457 174.700 0.054 0.000 1.046 137 T CA 1.138 63.280 62.100 0.069 0.000 1.139 137 T CB -0.023 68.873 68.868 0.046 0.000 0.871 137 T HN 0.409 nan 8.240 nan 0.000 0.454 138 E N 0.732 120.962 120.200 0.051 0.000 2.047 138 E HA 0.000 4.351 4.350 0.001 0.000 0.191 138 E C 2.119 178.738 176.600 0.033 0.000 0.987 138 E CA 0.984 57.407 56.400 0.039 0.000 0.799 138 E CB -0.293 29.427 29.700 0.033 0.000 0.752 138 E HN 0.335 nan 8.360 nan 0.000 0.449 139 L N 1.273 122.525 121.223 0.048 0.000 2.012 139 L HA -0.195 4.145 4.340 0.001 0.000 0.210 139 L C 2.203 179.070 176.870 -0.005 0.000 1.073 139 L CA 2.199 57.058 54.840 0.031 0.000 0.748 139 L CB -0.674 41.419 42.059 0.055 0.000 0.891 139 L HN 0.044 nan 8.230 nan 0.000 0.431 140 A N -0.973 121.845 122.820 -0.005 0.000 1.877 140 A HA -0.187 4.134 4.320 0.001 0.000 0.216 140 A C 2.192 179.716 177.584 -0.100 0.000 1.186 140 A CA 1.671 53.681 52.037 -0.046 0.000 0.620 140 A CB -0.655 18.332 19.000 -0.023 0.000 0.822 140 A HN 0.580 nan 8.150 nan 0.000 0.443 141 E N 0.105 120.268 120.200 -0.062 0.000 2.077 141 E HA -0.198 4.152 4.350 0.001 0.000 0.193 141 E C 1.823 178.368 176.600 -0.092 0.000 0.989 141 E CA 1.415 57.762 56.400 -0.088 0.000 0.800 141 E CB -0.435 29.297 29.700 0.052 0.000 0.746 141 E HN 0.757 nan 8.360 nan 0.000 0.452 142 N N 0.486 119.163 118.700 -0.037 0.000 2.166 142 N HA -0.115 4.626 4.740 0.001 0.000 0.186 142 N C 1.828 177.310 175.510 -0.047 0.000 1.019 142 N CA 0.523 53.560 53.050 -0.022 0.000 0.856 142 N CB -0.045 38.439 38.487 -0.004 0.000 0.993 142 N HN 0.076 nan 8.380 nan 0.000 0.426 143 L N -0.111 121.068 121.223 -0.073 0.000 2.552 143 L HA 0.089 4.429 4.340 0.001 0.000 0.227 143 L C 1.236 178.034 176.870 -0.120 0.000 1.146 143 L CA 0.124 54.918 54.840 -0.076 0.000 0.858 143 L CB -0.184 41.834 42.059 -0.068 0.000 0.969 143 L HN 0.295 nan 8.230 nan 0.000 0.451 144 G N 0.134 108.802 108.800 -0.220 0.000 2.148 144 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 144 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 144 G C 0.130 174.768 174.900 -0.437 0.000 0.981 144 G CA 0.342 45.233 45.100 -0.349 0.000 0.670 144 G HN 0.379 nan 8.290 nan 0.000 0.528 145 D N 0.178 120.368 120.400 -0.349 0.000 2.564 145 D HA 0.308 4.949 4.640 0.001 0.000 0.226 145 D C 1.576 177.750 176.300 -0.210 0.000 1.149 145 D CA -0.648 53.231 54.000 -0.201 0.000 0.994 145 D CB -0.231 40.505 40.800 -0.107 0.000 1.029 145 D HN 0.428 nan 8.370 nan 0.000 0.517 146 H N 1.350 120.429 119.070 0.016 0.000 2.457 146 H HA -0.055 4.501 4.556 0.001 0.000 0.294 146 H C 1.701 177.057 175.328 0.048 0.000 1.064 146 H CA 1.214 57.279 56.048 0.028 0.000 1.330 146 H CB 0.170 29.937 29.762 0.008 0.000 1.395 146 H HN 0.474 nan 8.280 nan 0.000 0.541 147 A N 0.535 123.424 122.820 0.115 0.000 1.897 147 A HA -0.120 4.201 4.320 0.001 0.000 0.215 147 A C 2.600 180.242 177.584 0.097 0.000 1.181 147 A CA 1.788 53.883 52.037 0.097 0.000 0.620 147 A CB -0.715 18.316 19.000 0.052 0.000 0.821 147 A HN 0.331 nan 8.150 nan 0.000 0.443 148 T N 0.320 114.903 114.554 0.049 0.000 2.737 148 T HA 0.005 4.355 4.350 0.001 0.000 0.265 148 T C 2.260 176.991 174.700 0.050 0.000 1.038 148 T CA 1.520 63.638 62.100 0.031 0.000 1.144 148 T CB -0.466 68.398 68.868 -0.006 0.000 0.866 148 T HN 0.577 nan 8.240 nan 0.000 0.434 149 A N 1.117 123.972 122.820 0.059 0.000 1.883 149 A HA -0.224 4.096 4.320 0.001 0.000 0.217 149 A C 2.032 179.678 177.584 0.103 0.000 1.186 149 A CA 2.404 54.487 52.037 0.076 0.000 0.624 149 A CB -1.038 18.015 19.000 0.088 0.000 0.822 149 A HN 0.657 nan 8.150 nan 0.000 0.444 150 H N -0.929 118.169 119.070 0.048 0.000 2.321 150 H HA -0.089 4.468 4.556 0.000 0.000 0.300 150 H C 2.004 177.346 175.328 0.024 0.000 1.087 150 H CA 2.098 58.170 56.048 0.039 0.000 1.319 150 H CB -0.223 29.564 29.762 0.041 0.000 1.379 150 H HN 0.423 nan 8.280 nan 0.000 0.501 151 M N -0.226 119.410 119.600 0.060 0.000 2.159 151 M HA -0.154 4.327 4.480 0.001 0.000 0.263 151 M C 1.716 177.991 176.300 -0.042 0.000 1.063 151 M CA 1.587 56.884 55.300 -0.005 0.000 1.110 151 M CB -0.142 32.477 32.600 0.032 0.000 1.374 151 M HN 0.412 nan 8.290 nan 0.000 0.411 152 L N -0.186 121.029 121.223 -0.013 0.000 2.046 152 L HA -0.211 4.129 4.340 0.001 0.000 0.208 152 L C 2.650 179.501 176.870 -0.032 0.000 1.077 152 L CA 1.323 56.160 54.840 -0.005 0.000 0.747 152 L CB -0.606 41.473 42.059 0.032 0.000 0.896 152 L HN 0.325 nan 8.230 nan 0.000 0.432 153 R N -0.396 120.065 120.500 -0.065 0.000 2.092 153 R HA -0.121 4.219 4.340 0.001 0.000 0.231 153 R C 2.163 178.391 176.300 -0.119 0.000 1.119 153 R CA 0.886 56.934 56.100 -0.085 0.000 0.970 153 R CB -0.235 30.004 30.300 -0.102 0.000 0.864 153 R HN 0.373 nan 8.270 nan 0.000 0.440 154 E N 0.014 120.103 120.200 -0.185 0.000 2.110 154 E HA -0.128 4.222 4.350 0.001 0.000 0.193 154 E C 2.066 178.619 176.600 -0.078 0.000 0.988 154 E CA 1.507 57.812 56.400 -0.159 0.000 0.804 154 E CB -0.179 29.412 29.700 -0.182 0.000 0.745 154 E HN 0.494 nan 8.360 nan 0.000 0.458 155 G N 1.205 109.970 108.800 -0.058 0.000 2.408 155 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 155 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 155 G C 1.626 176.521 174.900 -0.008 0.000 1.156 155 G CA 0.365 45.448 45.100 -0.029 0.000 0.793 155 G HN 0.189 nan 8.290 nan 0.000 0.535 156 L N 0.882 122.097 121.223 -0.013 0.000 2.042 156 L HA -0.003 4.337 4.340 0.001 0.000 0.210 156 L C 2.356 179.228 176.870 0.002 0.000 1.076 156 L CA 1.335 56.176 54.840 0.003 0.000 0.749 156 L CB -0.340 41.714 42.059 -0.008 0.000 0.893 156 L HN 0.163 nan 8.230 nan 0.000 0.432 157 I N -0.481 120.078 120.570 -0.018 0.000 2.286 157 I HA -0.203 3.967 4.170 0.001 0.000 0.248 157 I C 2.179 178.295 176.117 -0.002 0.000 1.115 157 I CA 1.417 62.704 61.300 -0.021 0.000 1.392 157 I CB -0.616 37.362 38.000 -0.036 0.000 1.065 157 I HN 0.399 nan 8.210 nan 0.000 0.418 158 E N 0.272 120.477 120.200 0.009 0.000 2.107 158 E HA -0.137 4.214 4.350 0.001 0.000 0.191 158 E C 2.153 178.792 176.600 0.065 0.000 0.982 158 E CA 0.692 57.111 56.400 0.031 0.000 0.809 158 E CB -0.291 29.420 29.700 0.018 0.000 0.756 158 E HN 0.306 nan 8.360 nan 0.000 0.459 159 L N 1.492 122.766 121.223 0.086 0.000 2.056 159 L HA -0.116 4.224 4.340 0.001 0.000 0.207 159 L C 2.090 179.008 176.870 0.080 0.000 1.078 159 L CA 1.558 56.505 54.840 0.178 0.000 0.749 159 L CB -0.792 41.392 42.059 0.207 0.000 0.901 159 L HN 0.128 nan 8.230 nan 0.000 0.433 160 E N -0.866 119.359 120.200 0.041 0.000 2.153 160 E HA -0.249 4.102 4.350 0.001 0.000 0.194 160 E C 1.653 178.238 176.600 -0.025 0.000 0.988 160 E CA 1.107 57.504 56.400 -0.005 0.000 0.811 160 E CB 0.001 29.692 29.700 -0.015 0.000 0.746 160 E HN 0.444 nan 8.360 nan 0.000 0.466 161 D N 1.025 121.429 120.400 0.007 0.000 2.097 161 D HA -0.156 4.485 4.640 0.001 0.000 0.195 161 D C 1.498 177.913 176.300 0.192 0.000 0.989 161 D CA 1.088 55.121 54.000 0.056 0.000 0.827 161 D CB -0.011 40.851 40.800 0.104 0.000 0.966 161 D HN 0.007 nan 8.370 nan 0.000 0.456 162 D N -0.271 120.214 120.400 0.141 0.000 2.144 162 D HA -0.056 4.584 4.640 0.001 0.000 0.200 162 D C 1.945 178.145 176.300 -0.166 0.000 0.978 162 D CA 1.178 55.278 54.000 0.166 0.000 0.833 162 D CB -0.374 40.427 40.800 0.002 0.000 0.961 162 D HN 0.273 nan 8.370 nan 0.000 0.470 163 A N 0.739 123.239 122.820 -0.534 0.000 1.902 163 A HA -0.233 4.087 4.320 0.001 0.000 0.217 163 A C 2.092 179.579 177.584 -0.162 0.000 1.181 163 A CA 1.666 53.397 52.037 -0.511 0.000 0.623 163 A CB -0.946 17.883 19.000 -0.285 0.000 0.818 163 A HN 0.393 nan 8.150 nan 0.000 0.443 164 H N -1.358 117.587 119.070 -0.209 0.000 2.387 164 H HA -0.170 4.387 4.556 0.000 0.000 0.299 164 H C 1.969 177.088 175.328 -0.349 0.000 1.090 164 H CA 1.818 57.696 56.048 -0.283 0.000 1.332 164 H CB -0.294 29.252 29.762 -0.361 0.000 1.386 164 H HN 0.623 nan 8.280 nan 0.000 0.516 165 H N 0.580 119.446 119.070 -0.340 0.000 2.319 165 H HA -0.109 4.448 4.556 0.001 0.000 0.299 165 H C 2.718 177.801 175.328 -0.409 0.000 1.092 165 H CA 1.584 57.333 56.048 -0.499 0.000 1.302 165 H CB -0.002 29.506 29.762 -0.423 0.000 1.373 165 H HN 0.405 nan 8.280 nan 0.000 0.497 166 I N 0.683 121.255 120.570 0.004 0.000 2.226 166 I HA -0.239 3.931 4.170 0.001 0.000 0.245 166 I C 2.655 178.806 176.117 0.057 0.000 1.100 166 I CA 1.190 62.577 61.300 0.144 0.000 1.374 166 I CB -0.268 37.844 38.000 0.187 0.000 1.057 166 I HN 0.287 nan 8.210 nan 0.000 0.413 167 E N 0.575 120.743 120.200 -0.053 0.000 2.085 167 E HA -0.271 4.079 4.350 0.001 0.000 0.194 167 E C 2.105 178.707 176.600 0.002 0.000 0.994 167 E CA 1.454 57.834 56.400 -0.033 0.000 0.801 167 E CB -0.079 29.580 29.700 -0.068 0.000 0.743 167 E HN 0.611 nan 8.360 nan 0.000 0.453 168 H N -1.843 117.034 119.070 -0.323 0.000 2.428 168 H HA -0.094 4.463 4.556 0.001 0.000 0.296 168 H C 1.611 176.811 175.328 -0.214 0.000 1.062 168 H CA 0.845 56.695 56.048 -0.330 0.000 1.350 168 H CB 0.209 29.660 29.762 -0.518 0.000 1.403 168 H HN 0.261 nan 8.280 nan 0.000 0.533 169 Y N 0.646 120.907 120.300 -0.066 0.000 2.274 169 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 169 Y C 2.148 178.017 175.900 -0.051 0.000 1.145 169 Y CA 0.871 58.922 58.100 -0.080 0.000 1.203 169 Y CB -0.061 38.332 38.460 -0.112 0.000 0.984 169 Y HN 0.139 nan 8.280 nan 0.000 0.533 170 L N -0.628 120.668 121.223 0.123 0.000 2.592 170 L HA 0.037 4.377 4.340 0.001 0.000 0.227 170 L C 0.743 177.627 176.870 0.022 0.000 1.127 170 L CA -0.037 54.841 54.840 0.064 0.000 0.884 170 L CB -0.174 41.919 42.059 0.057 0.000 1.065 170 L HN -0.024 nan 8.230 nan 0.000 0.457 171 E N 1.620 121.815 120.200 -0.008 0.000 2.418 171 E HA -0.064 4.286 4.350 0.001 0.000 0.261 171 E C 0.056 176.633 176.600 -0.038 0.000 1.070 171 E CA 0.079 56.451 56.400 -0.046 0.000 0.931 171 E CB 0.661 30.284 29.700 -0.129 0.000 0.954 171 E HN 0.157 nan 8.360 nan 0.000 0.439 172 D N 1.700 122.077 120.400 -0.038 0.000 3.032 172 D HA 0.035 4.676 4.640 0.001 0.000 0.241 172 D C -0.519 175.759 176.300 -0.036 0.000 1.196 172 D CA -0.090 53.893 54.000 -0.028 0.000 0.927 172 D CB -0.118 40.669 40.800 -0.021 0.000 1.129 172 D HN 0.060 nan 8.370 nan 0.000 0.458 173 D N -0.539 119.834 120.400 -0.044 0.000 2.581 173 D HA 0.621 5.261 4.640 0.001 0.000 0.232 173 D C -1.435 174.845 176.300 -0.032 0.000 1.143 173 D CA -0.429 53.544 54.000 -0.046 0.000 0.881 173 D CB 2.364 43.121 40.800 -0.072 0.000 1.500 173 D HN 0.071 nan 8.370 nan 0.000 0.458 174 T N 1.043 115.582 114.554 -0.025 0.000 2.831 174 T HA 0.215 4.565 4.350 0.001 0.000 0.333 174 T C 0.238 174.932 174.700 -0.011 0.000 1.684 174 T CA -0.522 61.571 62.100 -0.012 0.000 1.049 174 T CB 0.441 69.309 68.868 -0.001 0.000 1.518 174 T HN 0.273 nan 8.240 nan 0.000 0.491 175 L N 2.141 123.361 121.223 -0.005 0.000 2.418 175 L HA 0.248 4.588 4.340 0.001 0.000 0.218 175 L C 0.984 177.854 176.870 -0.000 0.000 1.125 175 L CA 0.252 55.090 54.840 -0.004 0.000 0.835 175 L CB 0.117 42.175 42.059 -0.001 0.000 0.953 175 L HN 0.449 nan 8.230 nan 0.000 0.454 176 V N 0.625 120.541 119.914 0.003 0.000 2.763 176 V HA 0.035 4.156 4.120 0.001 0.000 0.306 176 V C 0.620 176.715 176.094 0.002 0.000 1.059 176 V CA 0.283 62.586 62.300 0.005 0.000 1.138 176 V CB 0.831 32.659 31.823 0.009 0.000 0.940 176 V HN 0.423 nan 8.190 nan 0.000 0.489 177 T N 1.221 115.777 114.554 0.002 0.000 2.916 177 T HA 0.396 4.747 4.350 0.001 0.000 0.292 177 T C 0.360 175.061 174.700 0.002 0.000 1.064 177 T CA -0.650 61.451 62.100 0.001 0.000 1.011 177 T CB 1.840 70.708 68.868 0.000 0.000 1.152 177 T HN 0.362 nan 8.240 nan 0.000 0.510 178 Q N 1.032 120.833 119.800 0.001 0.000 2.170 178 Q HA 0.093 4.433 4.340 0.001 0.000 0.203 178 Q C 2.165 178.167 176.000 0.002 0.000 0.976 178 Q CA 2.431 58.235 55.803 0.002 0.000 0.858 178 Q CB -1.066 27.673 28.738 0.001 0.000 0.907 178 Q HN 0.972 nan 8.270 nan 0.000 0.433 179 G N -0.235 108.566 108.800 0.002 0.000 2.421 179 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 179 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 179 G C 1.424 176.326 174.900 0.003 0.000 1.171 179 G CA 0.845 45.946 45.100 0.002 0.000 0.775 179 G HN 0.506 nan 8.290 nan 0.000 0.543 180 A N -0.515 122.308 122.820 0.004 0.000 2.067 180 A HA 0.323 4.643 4.320 0.001 0.000 0.219 180 A C 1.382 178.969 177.584 0.006 0.000 1.158 180 A CA 0.457 52.497 52.037 0.005 0.000 0.661 180 A CB -0.220 18.783 19.000 0.006 0.000 0.801 180 A HN 0.338 nan 8.150 nan 0.000 0.452 181 L N 0.000 121.226 121.223 0.006 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.844 54.840 0.006 0.000 0.813 181 L CB 0.000 42.062 42.059 0.006 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502